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

• ChemBase编号: 383679
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2N[C@H]1COC[C@@H]1N1CCCC1)C
• InChI: InChI=1S/C19H29N5O2/c1-13-20-16-6-10-23(14(2)25)9-5-15(16)19(21-13)22-17-11-26-12-18(17)24-7-3-4-8-24/h17-18H,3-12H2,1-2H3,(H,20,21,22)/t17-,18-/m0/s1
• InChIKey: UVEOHSNTVFOLAQ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.859245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1432388
• LogD (pH = 7.4): -0.17193288
• Log P: 0.56931674
• 摩尔折射率: 102.1297 cm^3
• 极化性: 38.474117 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.24
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3