7-(1-aminocyclobutanecarbonyl)-N-[2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 747183
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(ncnc1CCN(C(=O)C1(N)CCC1)CC2)NCCN1CCCC1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCc2c(CC1)c(NCCN1CCCC1)ncn2
• InChI: InChI=1S/C19H30N6O/c20-19(6-3-7-19)18(26)25-11-4-15-16(5-12-25)22-14-23-17(15)21-8-13-24-9-1-2-10-24/h14H,1-13,20H2,(H,21,22,23)
• InChIKey: QVWPTPWOUYSQCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-aminocyclobutanecarbonyl)-N-[2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(1-aminocyclobutanecarbonyl)-N-[2-(pyrrolidin-1-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(1-aminocyclobutyl)carbonyl]-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.207441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.338229
• LogD (pH = 7.4): -1.9800346
• Log P: 0.28222784
• 摩尔折射率: 104.3021 cm^3
• 极化性: 39.37208 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 0.65
• LOG S: -2.37
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5