N4-(furan-2-ylmethyl)-7-[(2R)-pyrrolidine-2-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 361665
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(c2c(nc1N)CCN(C(=O)[C@@H]1NCCC1)CC2)NCc1occc1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NCc1ccco1)N)[C@H]1CCCN1
• InChI: InChI=1S/C18H24N6O2/c19-18-22-14-6-9-24(17(25)15-4-1-7-20-15)8-5-13(14)16(23-18)21-11-12-3-2-10-26-12/h2-3,10,15,20H,1,4-9,11H2,(H3,19,21,22,23)/t15-/m1/s1
• InChIKey: JKJBKPHNGXQBOO-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N4-(furan-2-ylmethyl)-7-[(2R)-pyrrolidine-2-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(furan-2-ylmethyl)-7-[(2R)-pyrrolidine-2-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(2-furylmethyl)-7-[(2R)-pyrrolidin-2-ylcarbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.614841
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9068658
• LogD (pH = 7.4): -2.0222173
• Log P: 0.40441948
• 摩尔折射率: 100.6008 cm^3
• 极化性: 36.99206 Å^3
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 4