1-(4-{[(2R)-oxolan-2-ylmethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 614419
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12c(ncnc1CCN(C(=O)CN1CCCC1)CC2)NC[C@@H]1OCCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)c(ncn2)NC[C@H]1CCCO1)CN1CCCC1
• InChI: InChI=1S/C19H29N5O2/c25-18(13-23-7-1-2-8-23)24-9-5-16-17(6-10-24)21-14-22-19(16)20-12-15-4-3-11-26-15/h14-15H,1-13H2,(H,20,21,22)/t15-/m1/s1
• InChIKey: CBEPWHLIBPPHLO-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2R)-oxolan-2-ylmethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2R)-oxolan-2-ylmethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 7-(pyrrolidin-1-ylacetyl)-N-[(2R)-tetrahydrofuran-2-ylmethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.26584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0237982
• LogD (pH = 7.4): -0.24258861
• Log P: 0.35952035
• 摩尔折射率: 102.755 cm^3
• 极化性: 38.549282 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.64
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5