1-{4-[(3R)-3-hydroxypyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 839084
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c2c(ncn1)CCN(C(=O)CN1N=C(CC1)C)CC2)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)c1ncnc2c1CCN(CC2)C(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C18H26N6O2/c1-13-2-9-24(21-13)11-17(26)22-7-4-15-16(5-8-22)19-12-20-18(15)23-6-3-14(25)10-23/h12,14,25H,2-11H2,1H3/t14-/m1/s1
• InChIKey: GKUNOBZOBVXPHD-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R)-3-hydroxypyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3R)-3-hydroxypyrrolidin-1-yl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(3-methyl-4,5-dihydropyrazol-1-yl)ethanone
• 别名: (3R)-1-{7-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829857
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8795702
• LogD (pH = 7.4): -0.8356803
• Log P: -0.8350925
• 摩尔折射率: 99.5505 cm^3
• 极化性: 37.283997 Å^3
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.68
• LOG S: -0.83
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 3